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CHEMDIV-ZINC06900832

 MMsINC code: MMs01058972
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(NCCC=1CCCCC=1)Cc1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C23H26N4O/c1-17-26-21-8-5-14-25-23(21)27(17)20-11-9-19(10-12-20)16-22(28)24-15-13-18-6-3-2-4-7-18/h5-6,8-12,14H,2-4,7,13,15-16H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -5.66861  SlogP: 4.27809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403787  Sterimol/B1: 2.42237  Sterimol/B2: 3.32646  Sterimol/B3: 4.56194
  Sterimol/B4: 8.40744  Sterimol/L: 20.1859 
 
 Surface and Volume Properties
  Accessible surface: 701.838  Positive charged surface: 495.94  Negative charged surface: 205.898  Volume: 383
  Hydrophobic surface: 611.296  Hydrophilic surface: 90.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.